methyl (2S)-2-[(3-iodobenzoyl)amino]-3-phenylpropanoate

C17H16INO3 — CID 8010917

IUPACmethyl (2S)-2-[(3-iodobenzoyl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(I)c1
InChIInChI=1S/C17H16INO3/c1-22-17(21)15(10-12-6-3-2-4-7-12)19-16(20)13-8-5-9-14(18)11-13/h2-9,11,15H,10H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyDRGMFLVIRPXJTQ-HNNXBMFYSA-N
MW409.22 g/mol
LogP2.81
Rot. Bonds5

About methyl (2S)-2-[(3-iodobenzoyl)amino]-3-phenylpropanoate

methyl (2S)-2-[(3-iodobenzoyl)amino]-3-phenylpropanoate (PubChem CID 8010917) has the molecular formula C17H16INO3 and a molecular weight of 409.22 g/mol. Its IUPAC name is methyl (2S)-2-[(3-iodobenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-iodobenzoyl)amino]-3-phenylpropanoate
PubChem CID8010917
Molecular FormulaC17H16INO3
Molecular Weight409.22 g/mol
Exact Mass409.02
IUPAC Namemethyl (2S)-2-[(3-iodobenzoyl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(I)c1
InChIInChI=1S/C17H16INO3/c1-22-17(21)15(10-12-6-3-2-4-7-12)19-16(20)13-8-5-9-14(18)11-13/h2-9,11,15H,10H2,1H3,(H,19,20)/t15-/m0/s1
InChIKeyDRGMFLVIRPXJTQ-HNNXBMFYSA-N
XLogP2.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.22
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531470
methyl (2S)-3-phenyl-2-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]amino]propanoate
CID 66912841
methyl (2S)-2-[(3,4-difluorobenzoyl)amino]-3-phenylpropanoate
CID 38031742
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
CID 10360063
methyl (2R)-2-[[3-(ethylsulfonylamino)benzoyl]amino]-3-phenylpropanoate
CID 25342310
methyl (2R)-2-[[3-(dimethylsulfamoyl)benzoyl]amino]-3-phenylpropanoate
CID 2537053
methyl 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]benzoate
CID 17178335
methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-phenylpropanoate
CID 20624106
N-[(1R)-1-(3,4-dimethoxyphenyl)-2-phenylethyl]-3-iodobenzamide
CID 97037048
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-iodobenzamide
CID 107861091
methyl 2-[(3-iodobenzoyl)amino]-2-phenylacetate
CID 62109863

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-iodobenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(3-iodobenzoyl)amino]-3-phenylpropanoate (CID 8010917) is methyl (2S)-2-[(3-iodobenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(3-iodobenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(3-iodobenzoyl)amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(I)c1.
What is the InChIKey of methyl (2S)-2-[(3-iodobenzoyl)amino]-3-phenylpropanoate?
The InChIKey is DRGMFLVIRPXJTQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16INO3/c1-22-17(21)15(10-12-6-3-2-4-7-12)19-16(20)13-8-5-9-14(18)11-13/h2-9,11,15H,10H2,1H3,(H,19,20)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-iodobenzoyl)amino]-3-phenylpropanoate?
methyl (2S)-2-[(3-iodobenzoyl)amino]-3-phenylpropanoate has a molecular weight of 409.22 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3-iodobenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 8010917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).